From 31b91493840f34d09f9817c28a925ad49b80ca4c Mon Sep 17 00:00:00 2001 From: Michael Witting Date: Mon, 14 Oct 2024 19:01:50 +0200 Subject: [PATCH] Add dataset dataset_02 (#178) MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit * added dataset dataset_02 * Preprocessing draft_01362 * handled missing information; adapted name, dataset comment [no ci] * [no ci] set IDs for newly submitted datasets: 0422; previously draft_01362 --------- Co-authored-by: Vesna Vasić , Uroš Gašić , Dalibor Stanković , Dražen Lušić , Darija Vukić-Lušić , Dušanka Milojković-Opsenica , Živoslav Tešić , Jelena Trifković Co-authored-by: Github Actions Co-authored-by: Fleming Kretschmer --- .../0422_descriptors_canonical_success.tsv | 34 ++++++++++++++++++ .../0422_descriptors_isomeric_success.tsv | 34 ++++++++++++++++++ ...2_fingerprints_ecfp6_canonical_success.tsv | 34 ++++++++++++++++++ ...22_fingerprints_ecfp6_isomeric_success.tsv | 34 ++++++++++++++++++ ...2_fingerprints_maccs_canonical_success.tsv | 34 ++++++++++++++++++ ...22_fingerprints_maccs_isomeric_success.tsv | 34 ++++++++++++++++++ ...fingerprints_pubchem_canonical_success.tsv | 34 ++++++++++++++++++ ..._fingerprints_pubchem_isomeric_success.tsv | 34 ++++++++++++++++++ processed_data/0422/0422_gradient.tsv | 4 +++ processed_data/0422/0422_info.tsv | 2 ++ processed_data/0422/0422_metadata.tsv | 2 ++ processed_data/0422/0422_report_canonical.pdf | Bin 0 -> 9809 bytes processed_data/0422/0422_report_isomeric.pdf | Bin 0 -> 9809 bytes .../0422/0422_rtdata_canonical_success.tsv | 34 ++++++++++++++++++ .../0422/0422_rtdata_isomeric_success.tsv | 34 ++++++++++++++++++ .../0422/0422_validation_qspr_outliers.tsv | 2 ++ processed_data/studies.tsv | 1 + raw_data/0422/0422_gradient.tsv | 4 +++ raw_data/0422/0422_info.tsv | 2 ++ raw_data/0422/0422_metadata.tsv | 2 ++ raw_data/0422/0422_metadata.yaml | 29 +++++++++++++++ raw_data/0422/0422_rtdata.tsv | 34 ++++++++++++++++++ raw_data/0422/0422_rtdata.tsv.old | 34 ++++++++++++++++++ raw_data/studies.tsv | 1 + 24 files changed, 457 insertions(+) create mode 100644 processed_data/0422/0422_descriptors_canonical_success.tsv create mode 100644 processed_data/0422/0422_descriptors_isomeric_success.tsv create mode 100644 processed_data/0422/0422_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/0422/0422_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/0422/0422_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/0422/0422_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/0422/0422_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/0422/0422_fingerprints_pubchem_isomeric_success.tsv create mode 100644 processed_data/0422/0422_gradient.tsv create mode 100644 processed_data/0422/0422_info.tsv create mode 100644 processed_data/0422/0422_metadata.tsv create mode 100644 processed_data/0422/0422_report_canonical.pdf create mode 100644 processed_data/0422/0422_report_isomeric.pdf create mode 100644 processed_data/0422/0422_rtdata_canonical_success.tsv create mode 100644 processed_data/0422/0422_rtdata_isomeric_success.tsv create mode 100644 processed_data/0422/0422_validation_qspr_outliers.tsv create mode 100644 raw_data/0422/0422_gradient.tsv create mode 100644 raw_data/0422/0422_info.tsv create mode 100644 raw_data/0422/0422_metadata.tsv create mode 100644 raw_data/0422/0422_metadata.yaml create mode 100644 raw_data/0422/0422_rtdata.tsv create mode 100644 raw_data/0422/0422_rtdata.tsv.old diff --git a/processed_data/0422/0422_descriptors_canonical_success.tsv b/processed_data/0422/0422_descriptors_canonical_success.tsv new file mode 100644 index 000000000..2b5054b63 --- /dev/null +++ b/processed_data/0422/0422_descriptors_canonical_success.tsv @@ -0,0 +1,34 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO 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nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 +0422_00001 11.996320019092286 15.999284964244694 -0.3827736903645793 0.2907355553655482 4.08644584778067 8.073570543798665 0 0.348 154.12041551074833 0 1 1.79 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a/processed_data/0422/0422_fingerprints_ecfp6_canonical_success.tsv b/processed_data/0422/0422_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..4553ab1f8 --- /dev/null +++ b/processed_data/0422/0422_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0422_00001 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 +0422_00002 15,54,73,89,134,153,167,170,192,220,245,274,301,303,311,326,327,330,346,347,353,369,397,400,435,452,461,473,486,508,515,544,562,566,567,568,597,626,640,660,674,705,719,720,724,743,748,787,790,791,810,839,845,905,936,968,974,1001,1016 +0422_00003 15,20,21,26,27,73,89,94,120,134,141,147,148,213,226,304,313,347,353,369,371,381,430,476,490,508,515,538,543,547,550,551,570,598,599,600,626,640,675,712,717,719,727,735,737,762,768,777,819,822,825,836,850,855,856,888,910,924,936,940,968 +0422_00004 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0422_00005 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968 +0422_00006 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 +0422_00007 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 +0422_00008 14,15,41,54,134,147,167,192,206,245,274,353,369,397,400,452,461,508,515,544,566,568,569,626,640,743,748,839,845,930,968,1001,1016 +0422_00009 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0422_00010 15,16,17,21,35,89,110,118,134,153,170,195,210,215,220,226,245,260,269,311,320,330,335,336,347,350,353,361,369,381,392,399,419,435,438,461,473,476,486,500,508,512,515,529,547,550,555,562,579,588,591,626,640,648,660,661,676,683,719,724,727,734,748,750,753,759,785,787,791,798,811,816,827,863,872,918,935,936,947,948,968,970,974,994,996,1006 +0422_00011 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0422_00012 15,16,17,21,73,89,118,134,153,170,195,220,226,245,269,311,326,327,330,335,346,347,350,353,361,369,381,419,435,438,461,473,476,500,508,515,529,550,562,588,591,597,626,640,648,660,661,676,683,719,724,748,750,753,759,787,791,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0422_00013 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 +0422_00014 13,15,35,44,68,73,89,126,128,129,134,153,154,170,173,200,206,210,215,220,245,260,264,268,269,277,282,311,316,320,326,327,330,334,346,347,353,362,369,400,405,435,461,467,477,486,504,508,515,534,540,550,562,575,608,620,624,626,628,640,651,657,661,676,683,701,719,727,733,734,754,760,770,787,791,793,796,804,827,863,883,936,939,947,948,962,968,974,1023 +0422_00015 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0422_00016 15,16,17,21,35,89,134,170,195,210,215,220,226,245,260,269,311,320,330,335,347,350,353,361,369,381,419,435,438,461,464,473,476,481,500,508,515,529,550,562,588,591,626,640,648,661,676,683,719,724,727,748,750,753,759,798,811,827,863,872,918,935,936,947,948,968,970,974,996,1006 +0422_00017 4,60,129,134,148,201,226,278,304,347,353,362,508,514,515,549,550,578,626,627,640,666,705,712,735,764,778,825,850,858,881,931,948,968,990,999 +0422_00018 15,16,17,26,93,134,195,226,245,269,326,335,353,361,369,379,381,438,461,476,500,508,515,527,529,550,626,640,661,676,683,748,750,753,759,797,798,811,827,835,918,922,935,936,947,968,970,1006,1007 +0422_00019 15,17,44,73,89,129,134,206,226,245,264,282,334,353,362,369,381,405,444,461,476,503,508,515,529,534,540,550,575,624,626,636,637,640,657,661,676,683,735,750,759,796,844,904,947,962,968,979,991 +0422_00020 9,15,17,30,134,159,223,226,243,245,335,353,359,361,369,381,438,446,461,476,508,513,515,529,550,554,570,573,626,640,661,676,683,736,748,750,759,766,772,827,836,899,935,936,947,968,970,978,997 +0422_00021 13,15,17,44,68,73,89,129,134,206,245,264,268,269,282,334,353,362,405,461,508,515,529,534,540,550,575,620,624,626,640,657,661,676,683,733,735,750,759,796,827,947,962,968,979,991 +0422_00022 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 +0422_00023 15,16,17,33,83,89,114,134,245,256,290,335,353,364,394,435,461,499,508,515,523,529,550,560,620,626,640,661,663,676,683,717,733,750,759,801,826,827,874,918,925,936,947,950,968 +0422_00024 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +0422_00025 15,17,57,73,89,94,96,107,134,145,192,245,308,321,334,353,380,389,421,461,487,493,508,515,529,534,550,573,592,596,601,604,626,640,661,670,676,683,735,750,759,773,783,831,849,936,947,950,968 +0422_00026 4,15,16,17,26,93,134,201,226,245,269,272,316,326,335,347,353,379,438,461,500,508,515,527,529,549,550,626,640,661,662,666,676,683,705,707,748,750,759,778,797,798,811,827,835,858,918,922,935,936,947,948,968,979,1006,1007 +0422_00027 4,9,15,17,30,134,158,159,201,223,226,243,245,335,347,353,438,446,461,508,513,515,529,549,550,554,570,573,626,640,661,662,666,676,683,686,705,707,736,748,750,759,766,772,778,827,858,899,935,936,947,948,968,978,979,997 +0422_00028 9,15,128,134,139,200,223,243,245,259,260,316,335,347,353,425,438,446,461,469,499,505,508,513,515,549,550,554,570,573,619,620,626,640,661,676,683,733,736,748,778,827,899,936,947,948,951,968,978,1016,1017 +0422_00029 9,15,17,96,134,145,200,223,243,245,249,335,353,421,438,446,461,487,508,513,515,529,536,550,554,570,573,619,626,640,661,676,683,736,748,750,759,766,812,827,899,935,947,968,978,987,997 +0422_00030 13,15,17,44,68,73,89,96,134,145,206,245,264,282,334,353,362,380,405,421,461,477,487,508,515,529,534,540,550,575,592,624,626,640,657,661,676,683,735,750,759,796,903,947,962,968,979,991 +0422_00031 15,16,17,26,93,98,134,245,260,326,335,347,350,353,379,438,459,461,481,500,505,508,515,529,549,550,626,640,661,666,676,683,748,750,759,775,778,797,798,812,827,835,918,922,935,936,947,948,968,980,1006,1007 +0422_00032 15,16,17,26,93,96,134,145,190,245,249,326,335,350,353,379,407,421,438,459,461,487,500,508,515,529,550,626,640,661,676,683,748,750,759,797,798,827,835,918,922,935,947,968,987,1006,1007 +0422_00033 9,15,17,134,200,223,243,245,260,335,347,353,438,446,461,481,505,508,513,515,529,549,550,554,570,573,619,626,640,661,666,676,683,736,748,750,759,766,778,812,827,899,935,936,947,948,968,978,980,997,1016 diff --git a/processed_data/0422/0422_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0422/0422_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 000000000..ab2771ffb --- /dev/null +++ b/processed_data/0422/0422_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0422_00001 20,94,134,169,211,226,266,353,369,381,454,456,476,477,508,515,550,626,635,640,727,897,968,998 +0422_00002 15,54,85,89,93,134,153,167,192,197,200,216,220,245,274,300,301,303,311,326,347,351,353,397,400,442,452,461,493,508,515,533,544,557,562,566,567,568,602,626,640,674,689,705,719,743,748,765,810,839,845,936,938,968,974,1001,1012,1016 +0422_00003 15,20,21,26,39,66,73,89,94,97,134,141,147,148,161,187,193,209,213,226,227,298,304,347,353,369,371,381,430,476,490,508,515,550,551,570,588,595,598,599,626,640,675,712,717,719,727,735,737,762,768,800,819,825,850,855,898,936,968,1015 +0422_00004 20,94,129,134,169,456,508,550,620,626,635,640,676,727,733,897,947,966,968,1002 +0422_00005 20,29,68,94,134,170,181,226,352,353,456,489,496,508,515,550,626,635,640,657,665,676,727,928,947,968 +0422_00006 20,94,134,153,231,270,281,295,334,452,480,508,522,550,620,626,640,676,702,727,733,947,968,970 +0422_00007 4,20,94,134,163,169,201,226,347,353,454,456,486,508,515,549,550,626,635,640,666,705,727,778,800,856,858,897,948,968,998,999 +0422_00008 14,15,41,54,134,147,167,192,206,245,274,353,369,397,400,452,461,508,515,544,566,568,569,626,640,743,748,839,845,930,968,1001,1016 +0422_00009 20,21,94,134,141,148,177,188,226,268,304,353,369,371,381,430,469,476,508,510,515,550,551,598,626,640,712,727,735,825,850,968 +0422_00010 15,16,17,21,30,58,89,92,93,134,153,177,195,200,220,226,245,247,260,269,278,279,298,300,321,330,335,337,347,351,353,361,369,381,419,423,438,442,461,471,476,493,500,508,511,515,523,529,533,550,555,557,562,588,591,626,635,640,648,651,661,676,683,691,700,719,748,750,759,785,798,808,811,827,872,918,927,935,936,947,948,968,970,974,994,996,1006,1015 +0422_00011 20,72,94,134,141,177,188,261,304,469,508,510,550,551,620,626,640,676,712,720,727,733,741,763,825,850,947,968 +0422_00012 15,16,17,21,30,85,89,92,93,134,153,195,200,216,220,226,245,269,278,300,311,326,330,335,347,351,353,361,369,381,419,438,442,461,476,493,500,508,515,523,529,533,550,557,562,588,591,602,626,640,648,661,676,683,689,719,743,748,750,759,798,811,827,872,918,935,936,947,968,970,974,996,1006 +0422_00013 4,20,94,133,134,141,160,177,188,238,284,304,328,347,349,368,469,508,510,515,549,551,626,640,705,727,778,825,850,856,931,948,968 +0422_00014 13,15,44,58,73,85,89,90,123,128,129,134,153,180,187,200,216,220,241,245,247,260,264,290,300,311,316,320,322,324,326,334,337,347,351,353,418,423,442,445,446,456,461,467,483,486,493,504,508,515,534,540,550,562,590,597,602,620,626,640,661,676,683,691,711,719,720,733,743,747,787,793,796,798,801,817,822,827,864,927,936,947,948,962,968,974,980 +0422_00015 4,20,94,95,134,141,148,177,188,201,226,268,304,347,353,362,469,508,510,515,549,550,551,626,640,666,705,712,727,735,778,825,850,858,931,948,968,990,999 +0422_00016 15,16,17,21,30,58,89,92,134,195,200,220,226,244,245,247,260,269,300,330,335,337,347,353,361,369,381,419,423,438,461,463,476,493,500,508,515,523,529,533,550,557,562,588,591,626,640,648,661,676,683,691,719,748,750,759,798,811,827,872,918,927,935,936,947,948,968,970,974,996,1006 +0422_00017 4,60,129,134,148,201,226,278,304,347,353,362,508,514,515,549,550,578,626,627,640,666,705,712,735,764,778,825,850,858,881,931,948,968,990,999 +0422_00018 15,16,17,26,93,134,195,226,245,269,326,335,353,361,369,379,381,438,461,476,500,508,515,527,529,550,626,640,661,676,683,748,750,753,759,797,798,811,827,835,918,922,935,936,947,968,970,1006,1007 +0422_00019 15,17,44,73,89,129,134,175,226,245,264,279,290,322,334,344,353,369,381,444,446,456,461,476,483,503,508,515,529,532,534,540,550,626,640,661,676,683,735,750,752,759,782,787,796,864,947,962,968,979 +0422_00020 9,15,17,30,134,159,223,226,243,245,335,353,359,361,369,381,438,446,461,476,508,513,515,529,550,554,570,573,626,640,661,676,683,736,748,750,759,766,772,827,836,899,935,936,947,968,970,978,997 +0422_00021 13,15,17,44,68,73,89,129,134,206,245,264,268,269,282,334,353,362,405,461,508,515,529,534,540,550,575,620,624,626,640,657,661,676,683,733,735,750,759,796,827,947,962,968,979,991 +0422_00022 9,15,17,134,139,200,223,243,245,335,353,438,446,461,499,508,513,515,529,550,554,570,573,619,620,626,640,661,676,683,733,736,748,750,759,766,827,899,935,936,947,968,978,997,1016 +0422_00023 15,16,17,33,83,89,114,134,245,256,290,335,353,364,394,435,461,499,508,515,523,529,550,560,620,626,640,661,663,676,683,717,733,750,759,801,826,827,874,918,925,936,947,950,968 +0422_00024 15,16,17,26,93,98,134,245,326,335,350,353,379,438,459,461,499,500,508,515,529,550,620,626,640,661,676,683,733,748,750,759,780,797,798,827,835,918,922,935,936,947,968,1006,1007 +0422_00025 15,17,39,57,73,89,96,134,145,231,245,332,334,353,380,413,421,461,475,487,490,491,508,515,529,533,534,550,573,592,596,607,626,640,661,666,668,676,683,735,750,759,831,888,936,947,968 +0422_00026 4,15,16,17,26,93,134,201,226,245,269,272,316,326,335,347,353,379,438,461,500,508,515,527,529,549,550,626,640,661,662,666,676,683,705,707,748,750,759,778,797,798,811,827,835,858,918,922,935,936,947,948,968,979,1006,1007 +0422_00027 4,9,15,17,30,134,158,159,201,223,226,243,245,335,347,353,438,446,461,508,513,515,529,549,550,554,570,573,626,640,661,662,666,676,683,686,705,707,736,748,750,759,766,772,778,827,858,899,935,936,947,948,968,978,979,997 +0422_00028 9,15,128,134,139,200,223,243,245,259,260,316,335,347,353,425,438,446,461,469,499,505,508,513,515,549,550,554,570,573,619,620,626,640,661,676,683,733,736,748,778,827,899,936,947,948,951,968,978,1016,1017 +0422_00029 9,15,17,96,134,145,200,223,243,245,249,335,353,421,438,446,461,487,508,513,515,529,536,550,554,570,573,619,626,640,661,676,683,736,748,750,759,766,812,827,899,935,947,968,978,987,997 +0422_00030 15,17,44,58,73,89,96,134,145,245,264,290,322,334,353,380,421,446,456,461,483,487,508,515,529,534,540,550,592,626,640,661,676,683,735,750,752,759,787,796,798,801,864,947,962,968,970,979 +0422_00031 15,16,17,26,93,98,134,245,260,326,335,347,350,353,379,438,459,461,481,500,505,508,515,529,549,550,626,640,661,666,676,683,748,750,759,775,778,797,798,812,827,835,918,922,935,936,947,948,968,980,1006,1007 +0422_00032 15,16,17,26,93,96,134,145,190,245,249,326,335,350,353,379,407,421,438,459,461,487,500,508,515,529,550,626,640,661,676,683,748,750,759,797,798,827,835,918,922,935,947,968,987,1006,1007 +0422_00033 9,15,17,134,200,223,243,245,260,335,347,353,438,446,461,481,505,508,513,515,529,549,550,554,570,573,619,626,640,661,666,676,683,736,748,750,759,766,778,812,827,899,935,936,947,948,968,978,980,997,1016 diff --git a/processed_data/0422/0422_fingerprints_maccs_canonical_success.tsv b/processed_data/0422/0422_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 000000000..970797449 --- /dev/null +++ b/processed_data/0422/0422_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0422_00001 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0422_00002 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0422_00003 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00004 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0422_00005 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0422_00006 104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 +0422_00007 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0422_00008 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00009 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0422_00010 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0422_00011 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0422_00012 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0422_00013 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0422_00014 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0422_00015 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0422_00016 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0422_00017 72,93,99,113,126,127,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0422_00018 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00019 53,54,57,62,72,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00020 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00021 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0422_00022 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 +0422_00023 53,57,62,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00024 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00025 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00026 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0422_00027 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0422_00028 57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,145,146,152,154,157,159,160,162,163,164,165 +0422_00029 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 +0422_00030 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0422_00031 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0422_00032 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00033 53,57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,145,146,152,154,157,159,160,162,163,164,165 diff --git a/processed_data/0422/0422_fingerprints_maccs_isomeric_success.tsv b/processed_data/0422/0422_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..970797449 --- /dev/null +++ b/processed_data/0422/0422_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0422_00001 54,72,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0422_00002 53,54,57,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0422_00003 53,54,66,72,89,90,91,99,104,112,113,123,126,127,131,132,136,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00004 113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0422_00005 53,89,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0422_00006 104,113,123,127,131,132,139,143,146,152,154,155,157,159,162,163,164,165 +0422_00007 72,93,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0422_00008 54,57,72,89,98,105,113,123,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00009 54,72,99,113,123,127,131,139,140,143,144,146,150,152,154,157,159,162,163,164,165 +0422_00010 53,54,57,62,72,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0422_00011 99,113,123,127,131,139,143,146,152,154,157,159,162,163,164,165 +0422_00012 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,162,163,164,165 +0422_00013 72,89,93,99,113,123,126,127,131,139,140,143,144,146,149,150,152,154,157,159,160,162,163,164,165 +0422_00014 53,54,57,62,72,82,89,90,91,98,105,109,113,120,123,125,126,127,131,132,137,139,140,143,144,145,146,150,152,153,154,155,157,159,160,162,163,164,165 +0422_00015 72,93,99,113,123,126,127,131,139,140,143,144,146,150,152,154,157,159,160,162,163,164,165 +0422_00016 53,54,57,62,72,89,98,105,113,120,123,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0422_00017 72,93,99,113,126,127,139,143,144,146,150,152,154,157,159,160,162,163,164,165 +0422_00018 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00019 53,54,57,62,72,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00020 53,54,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00021 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0422_00022 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 +0422_00023 53,57,62,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00024 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00025 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00026 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0422_00027 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0422_00028 57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,145,146,152,154,157,159,160,162,163,164,165 +0422_00029 53,57,62,89,98,105,113,125,127,131,137,139,140,143,145,146,152,154,157,159,162,163,164,165 +0422_00030 53,57,62,89,91,98,105,113,125,127,131,132,137,139,140,143,144,145,146,152,154,157,159,162,163,164,165 +0422_00031 53,57,62,72,89,93,98,105,113,125,126,127,131,137,139,140,143,144,145,146,150,152,154,157,159,160,162,163,164,165 +0422_00032 53,57,62,72,89,98,105,113,125,127,131,137,139,140,143,144,145,146,150,152,154,157,159,162,163,164,165 +0422_00033 53,57,62,89,93,98,105,113,125,126,127,131,137,139,140,143,145,146,152,154,157,159,160,162,163,164,165 diff --git a/processed_data/0422/0422_fingerprints_pubchem_canonical_success.tsv b/processed_data/0422/0422_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..bd5511d3d --- /dev/null +++ b/processed_data/0422/0422_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0422_00001 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0422_00002 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0422_00003 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0422_00004 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0422_00005 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0422_00006 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0422_00007 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0422_00008 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0422_00009 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0422_00010 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00011 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0422_00012 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00013 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0422_00014 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00015 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0422_00016 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00017 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0422_00018 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00019 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00020 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00021 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00022 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00023 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0422_00024 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00025 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,549,553,554,557,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00026 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00027 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00028 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00029 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00030 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00031 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00032 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00033 10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 diff --git a/processed_data/0422/0422_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0422/0422_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..bd5511d3d --- /dev/null +++ b/processed_data/0422/0422_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,34 @@ +id bits.on +0422_00001 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,568,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0422_00002 10,11,12,19,20,21,22,179,180,182,186,189,193,256,257,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,623,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0422_00003 10,11,12,13,19,20,21,22,179,180,186,187,256,284,285,287,309,333,334,338,340,342,345,347,353,356,357,367,371,372,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,463,471,491,499,517,521,525,536,538,542,543,545,549,553,554,557,565,568,571,572,574,575,579,580,583,585,591,595,596,600,604,607,609,615,618,619,620,632,635,638,640,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,701,702,705,706,709,710,711,715,736,762,778,783,799,804,825 +0422_00004 10,11,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,624,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,685,689,690,691,693,694,699,702,705,706,709,710,711,715,778 +0422_00005 10,11,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,494,499,517,521,525,536,542,543,549,553,554,557,565,571,574,575,576,579,580,582,583,585,591,596,598,600,604,607,609,618,619,620,624,626,635,638,640,641,642,643,652,656,661,665,668,669,672,673,678,679,680,681,682,685,687,689,690,693,699,700,705,709,710,711,720,736,757,783,799,820 +0422_00006 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,536,542,543,549,553,557,565,571,574,575,579,580,583,585,591,596,598,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,678,679,680,681,685,689,690,693,697,699,705,709,710,711,715,778 +0422_00007 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,579,580,583,585,590,591,595,596,598,600,604,605,607,609,618,619,620,624,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,699,700,702,705,706,709,710,711,715,736,762,778,799,825 +0422_00008 10,11,12,19,20,21,179,180,182,186,256,257,258,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,441,442,444,447,453,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,623,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,695,697,699,700,701,702,705,706,707,709,710,711,715,720,736,741,757,762,778,783,799,804,820,825 +0422_00009 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,545,549,553,554,557,565,568,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,632,635,638,641,642,652,656,661,664,665,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0422_00010 10,11,12,13,19,20,21,22,23,179,180,182,186,187,189,193,196,200,207,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00011 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,353,356,357,371,372,381,382,383,385,407,417,421,431,435,441,442,444,447,453,471,491,499,517,521,525,542,543,549,553,554,557,565,571,574,575,579,583,585,591,596,600,604,607,609,618,619,620,635,638,641,642,652,656,661,665,668,669,672,673,678,679,680,681,689,690,709,710,711,715,778 +0422_00012 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00013 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,640,641,642,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,691,700,701,702,709,710,711,715,736,741,762,778,799,804,825 +0422_00014 10,11,12,13,19,20,21,22,179,180,182,185,186,187,189,193,200,207,256,258,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,611,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00015 10,11,12,19,20,21,179,180,256,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,381,382,383,385,406,407,417,421,431,435,441,442,444,447,453,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0422_00016 10,11,12,13,19,20,21,22,179,180,182,186,187,189,193,200,256,257,258,260,284,285,287,309,333,334,340,342,345,347,348,353,356,357,367,368,371,372,375,381,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,564,565,566,568,571,572,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,606,607,609,611,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,662,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00017 10,11,12,19,20,179,180,256,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,375,382,383,385,406,407,417,421,431,435,437,442,444,447,449,471,477,491,499,517,521,525,542,543,545,549,553,554,557,565,566,568,571,574,575,579,583,585,590,591,595,596,600,604,605,607,609,618,619,620,627,631,632,635,638,641,642,652,656,661,663,664,665,667,668,669,672,673,678,679,680,681,689,690,700,709,710,711,715,736,762,778,799,825 +0422_00018 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00019 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,678,679,680,681,682,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00020 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,632,633,635,638,640,641,642,643,652,654,656,661,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00021 10,11,12,19,20,21,179,180,185,186,187,193,256,258,284,285,287,309,333,334,340,342,345,347,353,356,357,367,371,372,382,383,385,406,407,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00022 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00023 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,347,353,356,357,367,371,372,382,383,385,386,406,407,410,417,421,431,433,435,437,442,444,447,449,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,713,715,741,757,778,804,820 +0422_00024 10,11,12,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,371,372,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,463,471,477,491,494,499,517,521,525,536,538,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 +0422_00025 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10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,545,549,553,554,557,565,566,568,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,631,632,633,635,638,640,641,642,643,652,654,656,661,663,664,665,667,668,669,672,673,678,679,680,681,682,685,687,689,690,691,693,694,697,698,699,700,701,702,705,706,709,710,711,715,736,741,757,762,778,799,804,820,825 +0422_00028 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10,11,12,13,19,20,21,179,180,182,186,187,193,256,257,258,260,284,285,287,309,333,334,342,345,353,356,357,367,371,372,375,382,383,385,386,406,407,410,417,421,431,433,435,442,444,447,471,477,491,494,499,517,521,525,536,542,543,549,553,554,557,565,566,571,574,575,576,579,580,582,583,585,589,590,591,595,596,598,600,604,605,607,609,615,618,619,620,621,624,626,627,633,635,638,640,641,642,643,652,654,656,661,665,667,668,669,672,673,678,679,680,681,685,689,690,691,693,694,697,698,699,701,702,705,706,709,710,711,715,741,757,778,804,820 diff --git a/processed_data/0422/0422_gradient.tsv b/processed_data/0422/0422_gradient.tsv new file mode 100644 index 000000000..bbcbea22c --- /dev/null +++ b/processed_data/0422/0422_gradient.tsv @@ -0,0 +1,4 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +1 0.3 95 5 +16 0.3 5 95 diff --git a/processed_data/0422/0422_info.tsv b/processed_data/0422/0422_info.tsv new file mode 100644 index 000000000..c195218c6 --- /dev/null +++ b/processed_data/0422/0422_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0422 10.1016/j.foodchem.2018.09.045 Submitted by Fangyuan Sun Vesna Vasić, Uroš Gašić, Dalibor Stanković, Dražen Lušić, Darija Vukić-Lušić, Dušanka Milojković-Opsenica, Živoslav Tešić, Jelena Trifković ROASMI_2 column temperature diff --git a/processed_data/0422/0422_metadata.tsv b/processed_data/0422/0422_metadata.tsv new file mode 100644 index 000000000..bcb0ec1f3 --- /dev/null +++ b/processed_data/0422/0422_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit column.t0 +0422 Thermo Scientific Syncronis C18 L1 100.0 2.1 1.7 0.3 100 0 0 0 0 0 0 0 0 0.0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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classyfire.level5 classyfire.level6 comment +0422_00001 C7H6O4 4.44 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0422_00002 C15H16O9 4.91 C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 XHCADAYNFIFUHF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0422_00003 C16H18O9 5.26 C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) CWVRJTMFETXNAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0422_00004 C7H6O3 5.41 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0422_00005 C7H6O4 5.48 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0422_00006 C8H8O3 5.62 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0422_00007 C8H8O4 5.63 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0422_00008 C9H6O4 5.77 C1=CC(=O)OC2=CC(=C(C=C21)O)O InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H ILEDWLMCKZNDJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 6,7-dihydroxycoumarins (CHEMONTID:0002643) NA (NA) +0422_00009 C9H8O4 5.8 C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13) QAIPRVGONGVQAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0422_00010 C27H30O16 6.44 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0422_00011 C9H8O3 6.68 C1=CC(=CC=C1C=CC(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12) NGSWKAQJJWESNS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0422_00012 C21H20O12 6.71 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 OVSQVDMCBVZWGM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0422_00013 C11H12O5 7.02 COC1=CC(=CC(=C1O)OC)C=CC(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13) PCMORTLOPMLEFB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0422_00014 C27H32O14 7.03 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3 DFPMSGMNTNDNHN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0422_00015 C10H10O4 7.04 COC1=C(C=CC(=C1)C=CC(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) KSEBMYQBYZTDHS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0422_00016 C21H20O11 7.17 CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3 OXGUCUVFOIWWQJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0422_00017 C10H10O3 7.9 COC1=C(C=CC(=C1)C=CC=O)O InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3 DKZBBWMURDFHNE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0422_00018 C15H10O7 8.24 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00019 C15H12O6 8.59 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 SBHXYTNGIZCORC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0422_00020 C15H10O6 8.69 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0422_00021 C15H12O5 9.44 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 FTVWIRXFELQLPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0422_00022 C15H10O5 9.52 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0422_00023 C15H10O5 9.53 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H TZBJGXHYKVUXJN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflav-2-enes (CHEMONTID:0002901) Isoflavones (CHEMONTID:0000494) NA (NA) +0422_00024 C15H10O6 9.7 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00025 C15H12O5 9.74 C1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H SUYJZKRQHBQNCA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0422_00026 C16H12O7 9.87 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00027 C16H12O6 9.94 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 SCZVLDHREVKTSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 3'-O-methylated flavonoids (CHEMONTID:0002595) NA (NA) +0422_00028 C16H12O5 10.75 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 JPMYFOBNRRGFNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0422_00029 C15H10O4 11.61 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H RTIXKCRFFJGDFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0422_00030 C15H12O4 11.7 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 URFCJEUYXNAHFI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0422_00031 C16H12O6 11.82 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 SQFSKOYWJBQGKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00032 C15H10O5 11.84 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H VCCRNZQBSJXYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00033 C16H12O5 12.2 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 DANYIYRPLHHOCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 4'-O-methylated flavonoids (CHEMONTID:0002596) NA (NA) diff --git a/processed_data/0422/0422_rtdata_isomeric_success.tsv b/processed_data/0422/0422_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..1091a58f5 --- /dev/null +++ b/processed_data/0422/0422_rtdata_isomeric_success.tsv @@ -0,0 +1,34 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +0422_00001 C7H6O4 4.44 C1=CC(=C(C=C1C(=O)O)O)O InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0422_00002 C15H16O9 4.91 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 XHCADAYNFIFUHF-TVKJYDDYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Coumarin glycosides (CHEMONTID:0001743) NA (NA) NA (NA) +0422_00003 C16H18O9 5.26 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 CWVRJTMFETXNAD-NXLLHMKUSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Alcohols and polyols (CHEMONTID:0000129) Cyclic alcohols and derivatives (CHEMONTID:0001292) Cyclitols and derivatives (CHEMONTID:0002509) +0422_00004 C7H6O3 5.41 C1=CC(=CC=C1C(=O)O)O InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0422_00005 C7H6O4 5.48 C1=CC(=C(C=C1O)C(=O)O)O InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Hydroxybenzoic acid derivatives (CHEMONTID:0001248) NA (NA) +0422_00006 C8H8O3 5.62 C1=CC(=CC=C1CC(=O)O)O InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) 1-hydroxy-2-unsubstituted benzenoids (CHEMONTID:0004646) NA (NA) NA (NA) +0422_00007 C8H8O4 5.63 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Benzene and substituted derivatives (CHEMONTID:0002279) Benzoic acids and derivatives (CHEMONTID:0000176) Methoxybenzoic acids and derivatives (CHEMONTID:0002344) M-methoxybenzoic acids and derivatives (CHEMONTID:0002347) +0422_00008 C9H6O4 5.77 C1=CC(=O)OC2=CC(=C(C=C21)O)O InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H ILEDWLMCKZNDJK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Coumarins and derivatives (CHEMONTID:0000145) Hydroxycoumarins (CHEMONTID:0002908) 6,7-dihydroxycoumarins (CHEMONTID:0002643) NA (NA) +0422_00009 C9H8O4 5.8 C1=CC(=C(C=C1/C=C/C(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0422_00010 C27H30O16 6.44 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0422_00011 C9H8O3 6.68 C1=CC(=CC=C1/C=C/C(=O)O)O InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ NGSWKAQJJWESNS-ZZXKWVIFSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0422_00012 C21H20O12 6.71 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-QSOFNFLRSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0422_00013 C11H12O5 7.02 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ PCMORTLOPMLEFB-ONEGZZNKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0422_00014 C27H32O14 7.03 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 DFPMSGMNTNDNHN-ZPHOTFPESA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-7-O-glycosides (CHEMONTID:0003533) +0422_00015 C10H10O4 7.04 COC1=C(C=CC(=C1)/C=C/C(=O)O)O InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Cinnamic acids and derivatives (CHEMONTID:0000476) Hydroxycinnamic acids and derivatives (CHEMONTID:0001391) Hydroxycinnamic acids (CHEMONTID:0002503) NA (NA) +0422_00016 C21H20O11 7.17 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 OXGUCUVFOIWWQJ-HQBVPOQASA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavonoid glycosides (CHEMONTID:0001111) Flavonoid O-glycosides (CHEMONTID:0001583) Flavonoid-3-O-glycosides (CHEMONTID:0003531) +0422_00017 C10H10O3 7.9 COC1=C(C=CC(=C1)/C=C/C=O)O InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ DKZBBWMURDFHNE-NSCUHMNNSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Methoxyphenols (CHEMONTID:0000190) NA (NA) NA (NA) +0422_00018 C15H10O7 8.24 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00019 C15H12O6 8.59 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 SBHXYTNGIZCORC-ZDUSSCGKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0422_00020 C15H10O6 8.69 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0422_00021 C15H12O5 9.44 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 FTVWIRXFELQLPI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0422_00022 C15H10O5 9.52 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0422_00023 C15H10O5 9.53 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H TZBJGXHYKVUXJN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Isoflavonoids (CHEMONTID:0002506) Isoflav-2-enes (CHEMONTID:0002901) Isoflavones (CHEMONTID:0000494) NA (NA) +0422_00024 C15H10O6 9.7 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00025 C15H12O5 9.74 C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1 SUYJZKRQHBQNCA-LSDHHAIUSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) Flavanonols (CHEMONTID:0001362) +0422_00026 C16H12O7 9.87 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00027 C16H12O6 9.94 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 SCZVLDHREVKTSH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 3'-O-methylated flavonoids (CHEMONTID:0002595) NA (NA) +0422_00028 C16H12O5 10.75 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 JPMYFOBNRRGFNO-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 7-O-methylated flavonoids (CHEMONTID:0002592) NA (NA) +0422_00029 C15H10O4 11.61 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H RTIXKCRFFJGDFG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) NA (NA) NA (NA) +0422_00030 C15H12O4 11.7 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 URFCJEUYXNAHFI-ZDUSSCGKSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavans (CHEMONTID:0000337) Flavanones (CHEMONTID:0001632) NA (NA) +0422_00031 C16H12O6 11.82 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 SQFSKOYWJBQGKQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00032 C15H10O5 11.84 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H VCCRNZQBSJXYJD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) Flavones (CHEMONTID:0001615) Flavonols (CHEMONTID:0001136) NA (NA) +0422_00033 C16H12O5 12.2 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 DANYIYRPLHHOCZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Phenylpropanoids and polyketides (CHEMONTID:0000261) Flavonoids (CHEMONTID:0000334) O-methylated flavonoids (CHEMONTID:0002585) 4'-O-methylated flavonoids (CHEMONTID:0002596) NA (NA) diff --git a/processed_data/0422/0422_validation_qspr_outliers.tsv b/processed_data/0422/0422_validation_qspr_outliers.tsv new file mode 100644 index 000000000..82cd60f38 --- /dev/null +++ b/processed_data/0422/0422_validation_qspr_outliers.tsv @@ -0,0 +1,2 @@ +id error +0422_00026 2.157305077135053 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 2295af432..b581601c3 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -418,3 +418,4 @@ id name url pmid source method.type comment missing information authors mail 0419 ROASMI_59 10.1038/s41597-019-0305-1 Submitted by Fangyuan Sun column temperature Olivier-Jimenez, D., Chollet-Krugler, M., Rondeau, D. et al. 0420 ROASMI_60 10.1038/s41597-019-0028-3 Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al 0421 ROASMI_54 10.1016/j.aca.2011.01.006 Submitted by Fangyuan Sun Yves Moulard, Ludovic Bailly-Chouriberry, Sophie Boyer, Patrice Garcia, Marie-Agnès Popot, Yves Bonnaire +0422 ROASMI_2 10.1016/j.foodchem.2018.09.045 Submitted by Fangyuan Sun column temperature Vesna Vasić, Uroš Gašić, Dalibor Stanković, Dražen Lušić, Darija Vukić-Lušić, Dušanka Milojković-Opsenica, Živoslav Tešić, Jelena Trifković diff --git a/raw_data/0422/0422_gradient.tsv b/raw_data/0422/0422_gradient.tsv new file mode 100644 index 000000000..bbcbea22c --- /dev/null +++ b/raw_data/0422/0422_gradient.tsv @@ -0,0 +1,4 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.3 95 5 +1 0.3 95 5 +16 0.3 5 95 diff --git a/raw_data/0422/0422_info.tsv b/raw_data/0422/0422_info.tsv new file mode 100644 index 000000000..c195218c6 --- /dev/null +++ b/raw_data/0422/0422_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +0422 10.1016/j.foodchem.2018.09.045 Submitted by Fangyuan Sun Vesna Vasić, Uroš Gašić, Dalibor Stanković, Dražen Lušić, Darija Vukić-Lušić, Dušanka Milojković-Opsenica, Živoslav Tešić, Jelena Trifković ROASMI_2 column temperature diff --git a/raw_data/0422/0422_metadata.tsv b/raw_data/0422/0422_metadata.tsv new file mode 100644 index 000000000..b0ae572ef --- /dev/null +++ b/raw_data/0422/0422_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.acn.unit eluent.B.h2o.unit eluent.B.acn.unit +0422 Thermo Scientific Syncronis C18 L1 100.0 2.1 1.7 0.3 100 0 0 0 0 0 0 0 0 0.0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.0 5.0 0 0 5.0 95.0 0 0 % % % % diff --git a/raw_data/0422/0422_metadata.yaml b/raw_data/0422/0422_metadata.yaml new file mode 100644 index 000000000..4c45f2cb8 --- /dev/null +++ b/raw_data/0422/0422_metadata.yaml @@ -0,0 +1,29 @@ +column: + name: Thermo Scientific Syncronis C18 + id: 2.1 + flowrate: 0.3 + usp.code: L1 + length: 100 + particle.size: '1.7' +eluent: + A: + h2o: + value: 100 + unit: '%' + acn: + value: 0 + unit: '%' + acetic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + acn: + value: 100 + unit: '%' + acetic: + value: 0.1 + unit: '%' +id: '0422' diff --git a/raw_data/0422/0422_rtdata.tsv b/raw_data/0422/0422_rtdata.tsv new file mode 100644 index 000000000..4556e1352 --- /dev/null +++ b/raw_data/0422/0422_rtdata.tsv @@ -0,0 +1,34 @@ +id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment +0422_00001 4.44 72 C1=CC(=C(C=C1C(=O)O)O)O C1=CC(=C(C=C1C(=O)O)O)O +0422_00002 4.91 5281417 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O +0422_00003 5.26 5280633 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +0422_00004 5.41 135 C1=CC(=CC=C1C(=O)O)O C1=CC(=CC=C1C(=O)O)O +0422_00005 5.48 3469 C1=CC(=C(C=C1O)C(=O)O)O C1=CC(=C(C=C1O)C(=O)O)O +0422_00006 5.62 127 C1=CC(=CC=C1CC(=O)O)O C1=CC(=CC=C1CC(=O)O)O +0422_00007 5.63 8468 COC1=C(C=CC(=C1)C(=O)O)O COC1=C(C=CC(=C1)C(=O)O)O +0422_00008 5.77 5281416 C1=CC(=O)OC2=CC(=C(C=C21)O)O C1=CC(=O)OC2=CC(=C(C=C21)O)O +0422_00009 5.8 689043 C1=CC(=C(C=C1/C=C/C(=O)O)O)O +0422_00010 6.44 5280805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +0422_00011 6.68 637542 C1=CC(=CC=C1/C=C/C(=O)O)O +0422_00012 6.71 5280804 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +0422_00013 7.02 637775 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O +0422_00014 7.03 442428 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +0422_00015 7.04 445858 COC1=C(C=CC(=C1)/C=C/C(=O)O)O +0422_00016 7.17 5280459 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O +0422_00017 7.9 5280536 COC1=C(C=CC(=C1)/C=C/C=O)O +0422_00018 8.24 5280343 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +0422_00019 8.59 440735 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O +0422_00020 8.69 5280445 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O +0422_00021 9.44 932 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +0422_00022 9.52 5280443 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O +0422_00023 9.53 5280961 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +0422_00024 9.7 5280863 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0422_00025 9.74 73202 C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O +0422_00026 9.87 5281654 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +0422_00027 9.94 5280666 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O +0422_00028 10.75 5281617 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O +0422_00029 11.61 5281607 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O +0422_00030 11.7 68071 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 +0422_00031 11.82 5281666 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O +0422_00032 11.84 5281616 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O +0422_00033 12.2 5280442 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O diff --git a/raw_data/0422/0422_rtdata.tsv.old b/raw_data/0422/0422_rtdata.tsv.old new file mode 100644 index 000000000..1fa1d3d74 --- /dev/null +++ b/raw_data/0422/0422_rtdata.tsv.old @@ -0,0 +1,34 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +4.44 draft_01362_00001 72 C1=CC(=C(C=C1C(=O)O)O)O +4.91 draft_01362_00002 5281417 C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O +5.26 draft_01362_00003 5280633 C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O +5.41 draft_01362_00004 135 C1=CC(=CC=C1C(=O)O)O +5.48 draft_01362_00005 3469 C1=CC(=C(C=C1O)C(=O)O)O +5.62 draft_01362_00006 127 C1=CC(=CC=C1CC(=O)O)O +5.63 draft_01362_00007 8468 COC1=C(C=CC(=C1)C(=O)O)O +5.77 draft_01362_00008 5281416 C1=CC(=O)OC2=CC(=C(C=C21)O)O +5.8 draft_01362_00009 689043 C1=CC(=C(C=C1/C=C/C(=O)O)O)O +6.44 draft_01362_00010 5280805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O +6.68 draft_01362_00011 637542 C1=CC(=CC=C1/C=C/C(=O)O)O +6.71 draft_01362_00012 5280804 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O +7.02 draft_01362_00013 637775 COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O +7.03 draft_01362_00014 442428 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O +7.04 draft_01362_00015 445858 COC1=C(C=CC(=C1)/C=C/C(=O)O)O +7.17 draft_01362_00016 5280459 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O +7.9 draft_01362_00017 5280536 COC1=C(C=CC(=C1)/C=C/C=O)O +8.24 draft_01362_00018 5280343 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O +8.59 draft_01362_00019 440735 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O +8.69 draft_01362_00020 5280445 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O +9.44 draft_01362_00021 932 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O +9.52 draft_01362_00022 5280443 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O +9.53 draft_01362_00023 5280961 C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O +9.7 draft_01362_00024 5280863 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +9.74 draft_01362_00025 73202 C1=CC=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O +9.87 draft_01362_00026 5281654 COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O +9.94 draft_01362_00027 5280666 COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O +10.75 draft_01362_00028 5281617 COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O +11.61 draft_01362_00029 5281607 C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O +11.7 draft_01362_00030 68071 C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 +11.82 draft_01362_00031 5281666 COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O +11.84 draft_01362_00032 5281616 C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O +12.2 draft_01362_00033 5280442 COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index 2295af432..b581601c3 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -418,3 +418,4 @@ id name url pmid source method.type comment missing information authors mail 0419 ROASMI_59 10.1038/s41597-019-0305-1 Submitted by Fangyuan Sun column temperature Olivier-Jimenez, D., Chollet-Krugler, M., Rondeau, D. et al. 0420 ROASMI_60 10.1038/s41597-019-0028-3 Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al 0421 ROASMI_54 10.1016/j.aca.2011.01.006 Submitted by Fangyuan Sun Yves Moulard, Ludovic Bailly-Chouriberry, Sophie Boyer, Patrice Garcia, Marie-Agnès Popot, Yves Bonnaire +0422 ROASMI_2 10.1016/j.foodchem.2018.09.045 Submitted by Fangyuan Sun column temperature Vesna Vasić, Uroš Gašić, Dalibor Stanković, Dražen Lušić, Darija Vukić-Lušić, Dušanka Milojković-Opsenica, Živoslav Tešić, Jelena Trifković